PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bromotrifluoromethane
4154 Bromotrifluoromethane
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ΔHf: -155.1 kcal/mol, REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dipole: 0.6 Debye, REF: A. P. Cox, G. Duxbury, J. A. Hardy, Y. Kawashima J. Chem. Soc. Faraday 2 76, 339 (1980).
I.P.: 12.1 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
SYMMETRY PM7
Bromotrifluoromethane
H=-155.1 HR=JANAF86 I=12.1 IR=LLNBS82 D=0.65 DR=CDHK1980
Br 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.93848759 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.32199471 +1 111.6443364 +1 0.0000000 +0 2 1 0
F 1.32199471 +1 111.6443364 +1 120.0000000 +1 2 1 3
F 1.32199471 +1 111.6443364 +1 -120.0000000 +1 2 1 3